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PUBCHEM-ZINC05497159

 MMsINC code: MMs03286752
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1
InChI:   InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.1095  SlogP: 0.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213058  Sterimol/B1: 3.5927  Sterimol/B2: 4.42988  Sterimol/B3: 4.82753
  Sterimol/B4: 5.65783  Sterimol/L: 11.6291 
 
 Surface and Volume Properties
  Accessible surface: 515.827  Positive charged surface: 269.96  Negative charged surface: 208.733  Volume: 308.875
  Hydrophobic surface: 265.54  Hydrophilic surface: 250.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03286753
PUBCHEM-ZINC05497159